1-bromo-3-[(2,2,2-trifluoroethoxy)methyl]benzene

• ChemBase ID: 249003
• Molecular Formular: C9H8BrF3O
• Molecular Mass: 269.0584296
• Monoisotopic Mass: 267.97106154
• SMILES: C(F)(F)(F)COCc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)COCC(F)(F)F
• InChI: InChI=1S/C9H8BrF3O/c10-8-3-1-2-7(4-8)5-14-6-9(11,12)13/h1-4H,5-6H2
• InChIKey: CAYHGRNOMHKQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-[(2,2,2-trifluoroethoxy)methyl]benzene
• IUPAC Traditional name: 1-bromo-3-[(2,2,2-trifluoroethoxy)methyl]benzene
• Synonyms: 1-bromo-3-[(2,2,2-trifluoroethoxy)methyl]benzene

Database IDs

• MDL Number: MFCD14686963
• PubChem SID: 164304913
• PubChem CID: 61532003

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5728714
• LogD (pH = 7.4): 3.5728714
• Log P: 3.5728714
• Molar Refractivity: 50.698 cm^3
• Polarizability: 18.988745 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.456

Product Information

• Purity: 95%